(2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one

C30H34ClN3O4S — CID 70052686

IUPAC(2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCCN3CCN(c4ccccc4OC)CC3)C(=O)C2O)cc1
InChIInChI=1S/C30H34ClN3O4S/c1-37-23-11-8-21(9-12-23)29-28(35)30(36)34(25-13-10-22(31)20-27(25)39-29)15-5-14-32-16-18-33(19-17-32)24-6-3-4-7-26(24)38-2/h3-4,6-13,20,28-29,35H,5,14-19H2,1-2H3/t28?,29-/m0/s1
InChIKeyJDLRFTBAFKCSKV-XIJSCUBXSA-N
MW568.14 g/mol
LogP5.11
Rot. Bonds8

About (2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one

(2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 70052686) has the molecular formula C30H34ClN3O4S and a molecular weight of 568.14 g/mol. Its IUPAC name is (2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID70052686
Molecular FormulaC30H34ClN3O4S
Molecular Weight568.14 g/mol
Exact Mass567.20
IUPAC Name(2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCCN3CCN(c4ccccc4OC)CC3)C(=O)C2O)cc1
InChIInChI=1S/C30H34ClN3O4S/c1-37-23-11-8-21(9-12-23)29-28(35)30(36)34(25-13-10-22(31)20-27(25)39-29)15-5-14-32-16-18-33(19-17-32)24-6-3-4-7-26(24)38-2/h3-4,6-13,20,28-29,35H,5,14-19H2,1-2H3/t28?,29-/m0/s1
InChIKeyJDLRFTBAFKCSKV-XIJSCUBXSA-N
XLogP5.11
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.14
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one with MolForge

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Related Compounds

(2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15223432
[(2S,3S)-8-chloro-2-(4-methoxyphenyl)-5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 57323127
(2S,3S)-8-chloro-5-(3-chloropropyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15223430
(2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 139754382
[(2S,3S)-8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[3-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 57138794
[8-chloro-2-(4-methoxyphenyl)-5-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 19375538
[8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 19375551
[8-chloro-5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 19375550
5-chloro-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-indol-2-one
CID 10597866
(2R,3R)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15687451
5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15687452
N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide
CID 139754365

Frequently Asked Questions

What is the IUPAC name of (2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of (2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 70052686) is (2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for (2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCCN3CCN(c4ccccc4OC)CC3)C(=O)C2O)cc1.
What is the InChIKey of (2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is JDLRFTBAFKCSKV-XIJSCUBXSA-N. The full InChI is InChI=1S/C30H34ClN3O4S/c1-37-23-11-8-21(9-12-23)29-28(35)30(36)34(25-13-10-22(31)20-27(25)39-29)15-5-14-32-16-18-33(19-17-32)24-6-3-4-7-26(24)38-2/h3-4,6-13,20,28-29,35H,5,14-19H2,1-2H3/t28?,29-/m0/s1.
What are the key properties of (2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
(2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 568.14 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 70052686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).